1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C20H16F3N3O — CID 70974858

IUPAC1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ncc[nH]1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H16F3N3O/c21-20(22,23)17-5-3-13(4-6-17)15-2-1-14-7-10-26(12-16(14)11-15)19(27)18-24-8-9-25-18/h1-6,8-9,11H,7,10,12H2,(H,24,25)
InChIKeyZMTOTPBCIRSDAD-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.29
Rot. Bonds2

About 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70974858) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70974858
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ncc[nH]1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H16F3N3O/c21-20(22,23)17-5-3-13(4-6-17)15-2-1-14-7-10-26(12-16(14)11-15)19(27)18-24-8-9-25-18/h1-6,8-9,11H,7,10,12H2,(H,24,25)
InChIKeyZMTOTPBCIRSDAD-UHFFFAOYSA-N
XLogP4.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974751
(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
pyrimidin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974629
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
[3-(hydroxymethyl)pyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974772
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183295
[2-fluoro-4-(trifluoromethyl)phenyl]-[8-(2-methyl-3H-benzimidazol-5-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 59604464
2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 70983436
3,4-dihydro-1H-isoquinolin-2-yl-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methanone
CID 84558081

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70974858) is 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ncc[nH]1)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZMTOTPBCIRSDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O/c21-20(22,23)17-5-3-13(4-6-17)15-2-1-14-7-10-26(12-16(14)11-15)19(27)18-24-8-9-25-18/h1-6,8-9,11H,7,10,12H2,(H,24,25).
What are the key properties of 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 371.36 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70974858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).